methyl 3-[[2-hydroxy-3-(4-methylpentoxy)propyl]amino]propanoate

C13H27NO4 — CID 54935915

IUPACmethyl 3-[[2-hydroxy-3-(4-methylpentoxy)propyl]amino]propanoate
SMILESCOC(=O)CCNCC(O)COCCCC(C)C
InChIInChI=1S/C13H27NO4/c1-11(2)5-4-8-18-10-12(15)9-14-7-6-13(16)17-3/h11-12,14-15H,4-10H2,1-3H3
InChIKeyZMLIUGQRQKRWFH-UHFFFAOYSA-N
MW261.36 g/mol
LogP0.95
Rot. Bonds11

About methyl 3-[[2-hydroxy-3-(4-methylpentoxy)propyl]amino]propanoate

methyl 3-[[2-hydroxy-3-(4-methylpentoxy)propyl]amino]propanoate (PubChem CID 54935915) has the molecular formula C13H27NO4 and a molecular weight of 261.36 g/mol. Its IUPAC name is methyl 3-[[2-hydroxy-3-(4-methylpentoxy)propyl]amino]propanoate.

Molecular Properties

Compound Namemethyl 3-[[2-hydroxy-3-(4-methylpentoxy)propyl]amino]propanoate
PubChem CID54935915
Molecular FormulaC13H27NO4
Molecular Weight261.36 g/mol
Exact Mass261.19
IUPAC Namemethyl 3-[[2-hydroxy-3-(4-methylpentoxy)propyl]amino]propanoate
SMILESCOC(=O)CCNCC(O)COCCCC(C)C
InChIInChI=1S/C13H27NO4/c1-11(2)5-4-8-18-10-12(15)9-14-7-6-13(16)17-3/h11-12,14-15H,4-10H2,1-3H3
InChIKeyZMLIUGQRQKRWFH-UHFFFAOYSA-N
XLogP0.95
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.36
LogP ≤ 50.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze methyl 3-[[2-hydroxy-3-(4-methylpentoxy)propyl]amino]propanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 3-[[3-(2-ethoxyethoxy)-2-hydroxypropyl]amino]propanoate
CID 54935728
1-(4-methylpentoxy)-3-[2-(2-methylpropoxy)ethylamino]propan-2-ol
CID 115585726
methyl 3-[(2-hydroxy-3-methoxypropyl)amino]propanoate
CID 63930269
1-(4-methoxybutylamino)-3-(4-methylpentoxy)propan-2-ol
CID 60971092
1-(4-methylpentoxy)-3-(3-methylsulfonylpropylamino)propan-2-ol
CID 54905327
1-(2-methoxyethoxyamino)-3-(4-methylpentoxy)propan-2-ol
CID 82723139
1-(2-aminoethylamino)-3-(7-methyloctoxy)propan-2-ol
CID 175928997
(2R)-1-[2-[[(2R)-2-hydroxy-3-(3-methylbutoxy)propyl]amino]ethylamino]-3-(3-methylbutoxy)propan-2-ol
CID 92759286
1-(4-methylpentoxy)-3-(5,5,5-trifluoropentylamino)propan-2-ol
CID 115518703
1-(2-cyclobutylethylamino)-3-(4-methylpentoxy)propan-2-ol
CID 113478776
1-(4-methylpentoxy)-3-(3-pyrrolidin-1-ylpropylamino)propan-2-ol
CID 60669637
3-[(3-butoxy-2-hydroxypropyl)amino]propanamide
CID 107262577

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[2-hydroxy-3-(4-methylpentoxy)propyl]amino]propanoate?
The IUPAC name of methyl 3-[[2-hydroxy-3-(4-methylpentoxy)propyl]amino]propanoate (CID 54935915) is methyl 3-[[2-hydroxy-3-(4-methylpentoxy)propyl]amino]propanoate.
What is the SMILES notation for methyl 3-[[2-hydroxy-3-(4-methylpentoxy)propyl]amino]propanoate?
The canonical SMILES for methyl 3-[[2-hydroxy-3-(4-methylpentoxy)propyl]amino]propanoate is COC(=O)CCNCC(O)COCCCC(C)C.
What is the InChIKey of methyl 3-[[2-hydroxy-3-(4-methylpentoxy)propyl]amino]propanoate?
The InChIKey is ZMLIUGQRQKRWFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H27NO4/c1-11(2)5-4-8-18-10-12(15)9-14-7-6-13(16)17-3/h11-12,14-15H,4-10H2,1-3H3.
What are the key properties of methyl 3-[[2-hydroxy-3-(4-methylpentoxy)propyl]amino]propanoate?
methyl 3-[[2-hydroxy-3-(4-methylpentoxy)propyl]amino]propanoate has a molecular weight of 261.36 g/mol, XLogP of 0.95, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[2-hydroxy-3-(4-methylpentoxy)propyl]amino]propanoate is sourced from PubChem (CID 54935915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).